@MOLECULE DB01237 40 41 1 SMALL USER_CHARGES @ATOM 1 Br1 -0.0383 -0.3633 -3.8704 Br 1 noname -0.0508 2 C1 0.6643 0.7936 -2.5990 C.2 1 noname -0.0226 3 C2 0.0299 0.9457 -1.3716 C.2 1 noname -0.0316 4 C3 1.8247 1.5075 -2.8747 C.2 1 noname -0.0316 5 C4 0.5558 1.8117 -0.4200 C.2 1 noname -0.0394 6 C5 2.3506 2.3734 -1.9231 C.2 1 noname -0.0394 7 C6 1.7162 2.5255 -0.6957 C.2 1 noname -0.0376 8 C7 2.2686 3.4351 0.3038 C.3 1 noname 0.1077 9 O1 3.6793 3.5008 0.1558 O.3 1 noname -0.3673 10 C8 1.6974 4.7660 0.1192 C.2 1 noname -0.0404 11 C9 4.2166 4.3854 1.1280 C.3 1 noname 0.0607 12 C10 0.9731 5.3600 1.1462 C.2 1 noname -0.0477 13 C11 1.8779 5.4391 -1.0835 C.2 1 noname -0.0477 14 C12 5.7366 4.4561 0.9686 C.3 1 noname 0.0212 15 C13 0.4293 6.6271 0.9704 C.2 1 noname -0.0580 16 C14 1.3341 6.7062 -1.2592 C.2 1 noname -0.0580 17 N1 6.2897 5.3670 1.9695 N.3 1 noname -0.3070 18 C15 0.6098 7.3002 -0.2323 C.2 1 noname -0.0610 19 C16 7.7422 5.4346 1.8171 C.3 1 noname -0.0135 20 C17 5.7178 6.6997 1.7846 C.3 1 noname -0.0135 21 H1 -0.8801 0.3859 -1.1554 H 1 noname 0.0634 22 H2 2.3222 1.3882 -3.8372 H 1 noname 0.0634 23 H3 0.0583 1.9309 0.5425 H 1 noname 0.0626 24 H4 3.2605 2.9332 -2.1393 H 1 noname 0.0626 25 H5 2.0522 3.0683 1.3072 H 1 noname 0.0706 26 H6 3.8058 5.3660 0.8874 H 1 noname 0.0580 27 H7 3.9992 3.9250 2.0918 H 1 noname 0.0580 28 H8 0.8316 4.8322 2.0893 H 1 noname 0.0626 29 H9 2.4459 4.9732 -1.8888 H 1 noname 0.0626 30 H10 6.1382 3.4708 1.2048 H 1 noname 0.0454 31 H11 5.9448 4.9117 0.0005 H 1 noname 0.0454 32 H12 -0.1386 7.0930 1.7757 H 1 noname 0.0622 33 H13 1.4757 7.2340 -2.2024 H 1 noname 0.0622 34 H14 0.1834 8.2938 -0.3701 H 1 noname 0.0622 35 H15 8.2102 5.4563 2.8013 H 1 noname 0.0394 36 H16 8.0910 4.5598 1.2682 H 1 noname 0.0394 37 H17 8.0083 6.3379 1.2682 H 1 noname 0.0394 38 H18 5.5244 7.1503 2.7581 H 1 noname 0.0394 39 H19 6.4191 7.3222 1.2290 H 1 noname 0.0394 40 H20 4.7834 6.6202 1.2290 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 15 18 2 19 16 18 1 20 17 19 1 21 17 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 8 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 20 40 1 @SUBSTRUCTURE 1 noname 1